9-[4-(diethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride

C29H32ClN3O — CID 126476556

About 9-[4-(diethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride

9-[4-(diethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride (PubChem CID 126476556) has the molecular formula C29H32ClN3O and a molecular weight of 474.05 g/mol. Its IUPAC name is 9-[4-(diethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride.

Molecular Properties

• Compound Name: 9-[4-(diethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride
• PubChem CID: 126476556
• Molecular Formula: C29H32ClN3O
• Molecular Weight: 474.05 g/mol
• Exact Mass: 473.22
• IUPAC Name: 9-[4-(diethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride
• SMILES: CCN(CC)c1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccccc2)cc1.Cl
• InChI: InChI=1S/C29H31N3O.ClH/c1-3-32(4-2)23-16-14-20(15-17-23)22-18-26-28(27(33)19-22)29(21-10-6-5-7-11-21)31-25-13-9-8-12-24(25)30-26;/h5-17,22,29-31H,3-4,18-19H2,1-2H3;1H
• InChIKey: XWMCGCFFUATPNO-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.05
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-(diethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride?

The IUPAC name of 9-[4-(diethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride (CID 126476556) is 9-[4-(diethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride.

What is the SMILES notation for 9-[4-(diethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride?

The canonical SMILES for 9-[4-(diethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride is CCN(CC)c1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccccc2)cc1.Cl.

What is the InChIKey of 9-[4-(diethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride?

The InChIKey is XWMCGCFFUATPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O.ClH/c1-3-32(4-2)23-16-14-20(15-17-23)22-18-26-28(27(33)19-22)29(21-10-6-5-7-11-21)31-25-13-9-8-12-24(25)30-26;/h5-17,22,29-31H,3-4,18-19H2,1-2H3;1H.

What are the key properties of 9-[4-(diethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride?

9-[4-(diethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride has a molecular weight of 474.05 g/mol, XLogP of 6.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(diethylamino)phenyl]-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one;hydrochloride is sourced from PubChem (CID 126476556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).